How insights into bonding of molecules help explain high temperature evolution of materials

COMP 5

Emily A. Carter, eac@princeton.edu, Department of Mechanical and Aerospace Engineering, and Program in Applied and Computational Mathematics, Princeton University, Engineering Quadrangle, Princeton, NJ 08544-5263
Bill Goddard's powerful insights into chemical bonding from his generalized valence bond method should be cherished, preserved, and extended. Here we will show how ideas about metal-oxo bonding in molecules carry over to materials science problems. Density functional theory is used to uncover mechanisms by which metal oxide growth and evolution at high temperature (e.g. creep) in the solid state occurs and may be inhibited by exploiting design principles based on simple concepts derived by Goddard, Rappe, and Carter in the 1980s. We celebrate Bill's insights, and look forward to many more years of such insights in the future.